REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xmz_1_A DATA FIRST_RESID 4 DATA SEQUENCE FLKKTMPFKT TIEGTVNGHY FKCTGKGEGN PFEGTQEMKI EVIEGGPLPF DATA SEQUENCE AFHILSTSCX XXSKTFIKYV SGIPDYFKQS FPEGFTWERT TTYEDGGFLT DATA SEQUENCE AHQDTSLDGD CLVYKVKILG NNFPADGPVM QNKAGRWEPG TEIVYEVDGV DATA SEQUENCE LRGQSLMALK CPGGRHLTCH LHTTYRSKKP ASALKMPGFH FEDHRIEIME DATA SEQUENCE EVXXGKCYKQ YEAAVGRYCD AAPSKLGHN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.799 175.800 -0.001 0.000 0.967 4 F CA 0.000 58.017 58.000 0.028 0.000 1.383 4 F CB 0.000 39.032 39.000 0.053 0.000 1.145 5 L N 1.722 123.090 121.223 0.242 0.000 2.490 5 L HA 0.432 4.773 4.340 0.000 0.000 0.245 5 L C -0.587 176.413 176.870 0.216 0.000 1.185 5 L CA -0.182 54.747 54.840 0.149 0.000 0.813 5 L CB 1.025 43.153 42.059 0.116 0.000 1.233 5 L HN -0.002 nan 8.230 nan 0.000 0.489 6 K N -0.534 120.005 120.400 0.231 0.000 2.533 6 K HA 0.210 4.530 4.320 0.000 0.000 0.272 6 K C 0.007 176.779 176.600 0.287 0.000 0.985 6 K CA -0.847 55.558 56.287 0.197 0.000 0.876 6 K CB 2.454 35.029 32.500 0.123 0.000 1.452 6 K HN 0.302 nan 8.250 nan 0.000 0.439 7 K N 0.169 120.687 120.400 0.198 0.000 2.147 7 K HA -0.027 4.293 4.320 0.000 0.000 0.205 7 K C -0.213 176.529 176.600 0.237 0.000 1.049 7 K CA 1.331 57.757 56.287 0.231 0.000 0.936 7 K CB 0.197 32.759 32.500 0.105 0.000 0.722 7 K HN 0.492 nan 8.250 nan 0.000 0.446 8 T N 1.671 116.339 114.554 0.189 0.000 2.812 8 T HA 0.432 4.782 4.350 0.000 0.000 0.282 8 T C -0.701 174.118 174.700 0.198 0.000 0.990 8 T CA -0.740 61.481 62.100 0.202 0.000 0.960 8 T CB 1.531 70.488 68.868 0.148 0.000 0.948 8 T HN -0.001 nan 8.240 nan 0.000 0.438 9 M N 4.652 124.417 119.600 0.276 0.000 2.393 9 M HA 0.441 4.921 4.480 0.000 0.000 0.299 9 M C -2.708 173.788 176.300 0.327 0.000 1.103 9 M CA -2.427 53.025 55.300 0.254 0.000 0.910 9 M CB 2.516 35.236 32.600 0.200 0.000 1.659 9 M HN 0.273 nan 8.290 nan 0.000 0.445 10 P HA 0.629 nan 4.420 nan 0.000 0.282 10 P C -1.510 175.928 177.300 0.229 0.000 1.259 10 P CA -0.204 62.974 63.100 0.128 0.000 0.826 10 P CB 0.816 32.530 31.700 0.023 0.000 1.064 11 F N -1.374 118.551 119.950 -0.042 0.000 2.662 11 F HA 0.794 5.322 4.527 0.000 0.000 0.312 11 F C -0.778 174.903 175.800 -0.198 0.000 1.113 11 F CA -1.252 56.639 58.000 -0.183 0.000 0.951 11 F CB 1.954 40.755 39.000 -0.332 0.000 1.344 11 F HN 0.292 nan 8.300 nan 0.000 0.462 12 K N -0.045 120.312 120.400 -0.071 0.000 2.508 12 K HA 0.783 5.103 4.320 0.000 0.000 0.260 12 K C -1.815 174.777 176.600 -0.013 0.000 0.949 12 K CA -0.813 55.439 56.287 -0.058 0.000 0.834 12 K CB 2.351 34.824 32.500 -0.045 0.000 1.365 12 K HN 0.836 nan 8.250 nan 0.000 0.437 13 T N 0.615 115.223 114.554 0.089 0.000 2.909 13 T HA 0.563 4.913 4.350 0.000 0.000 0.299 13 T C -1.496 173.290 174.700 0.143 0.000 1.073 13 T CA -0.419 61.794 62.100 0.190 0.000 0.999 13 T CB 1.697 70.772 68.868 0.345 0.000 1.098 13 T HN 0.768 nan 8.240 nan 0.000 0.477 14 T N 2.008 116.645 114.554 0.138 0.000 2.886 14 T HA 0.785 5.135 4.350 0.000 0.000 0.292 14 T C -0.732 174.029 174.700 0.101 0.000 1.012 14 T CA -0.736 61.426 62.100 0.103 0.000 0.982 14 T CB 0.797 69.705 68.868 0.067 0.000 1.018 14 T HN 0.526 nan 8.240 nan 0.000 0.451 15 I N 1.751 122.376 120.570 0.092 0.000 2.533 15 I HA 0.551 4.721 4.170 0.000 0.000 0.290 15 I C -0.454 175.627 176.117 -0.060 0.000 1.056 15 I CA -0.747 60.594 61.300 0.069 0.000 1.057 15 I CB 2.319 40.429 38.000 0.182 0.000 1.240 15 I HN 0.715 nan 8.210 nan 0.000 0.423 16 E N 4.422 124.528 120.200 -0.156 0.000 2.275 16 E HA 0.762 5.112 4.350 0.000 0.000 0.270 16 E C -1.337 174.995 176.600 -0.445 0.000 0.882 16 E CA -0.533 55.663 56.400 -0.341 0.000 0.758 16 E CB 2.783 32.409 29.700 -0.122 0.000 1.195 16 E HN 0.864 nan 8.360 nan 0.000 0.419 17 G N 1.432 109.688 108.800 -0.908 0.000 2.623 17 G HA2 0.498 4.458 3.960 0.000 0.000 0.290 17 G HA3 0.498 4.458 3.960 0.000 0.000 0.290 17 G C -1.355 173.326 174.900 -0.365 0.000 1.437 17 G CA -0.428 44.301 45.100 -0.617 0.000 0.798 17 G HN 0.339 nan 8.290 nan 0.000 0.488 18 T N -0.054 114.555 114.554 0.091 0.000 2.881 18 T HA 0.608 4.958 4.350 0.000 0.000 0.290 18 T C -0.949 173.926 174.700 0.292 0.000 1.000 18 T CA -0.389 61.872 62.100 0.268 0.000 0.978 18 T CB 1.833 70.825 68.868 0.207 0.000 0.997 18 T HN 0.549 nan 8.240 nan 0.000 0.443 19 V N 4.030 124.121 119.914 0.295 0.000 2.482 19 V HA 0.380 4.500 4.120 0.000 0.000 0.295 19 V C -0.066 176.103 176.094 0.126 0.000 1.026 19 V CA -1.034 61.291 62.300 0.042 0.000 0.856 19 V CB 1.333 32.777 31.823 -0.633 0.000 1.001 19 V HN 0.990 nan 8.190 nan 0.000 0.424 20 N N 3.962 122.761 118.700 0.165 0.000 2.727 20 N HA -0.209 4.532 4.740 0.000 0.000 0.249 20 N C 1.156 176.781 175.510 0.191 0.000 1.048 20 N CA 1.893 55.049 53.050 0.177 0.000 0.714 20 N CB -1.011 37.582 38.487 0.177 0.000 0.959 20 N HN 1.529 nan 8.380 nan 0.000 0.544 21 G N -1.691 107.224 108.800 0.191 0.000 2.179 21 G HA2 -0.368 3.592 3.960 0.000 0.000 0.260 21 G HA3 -0.368 3.592 3.960 0.000 0.000 0.260 21 G C -0.140 174.906 174.900 0.242 0.000 0.977 21 G CA 0.584 45.793 45.100 0.181 0.000 0.641 21 G HN 0.874 nan 8.290 nan 0.000 0.533 22 H N -0.453 118.759 119.070 0.237 0.000 2.594 22 H HA 0.590 5.146 4.556 0.000 0.000 0.304 22 H C -0.179 175.408 175.328 0.431 0.000 1.068 22 H CA -0.917 55.316 56.048 0.309 0.000 1.308 22 H CB 0.340 30.300 29.762 0.329 0.000 1.409 22 H HN 0.267 nan 8.280 nan 0.000 0.460 23 Y N 7.155 127.389 120.300 -0.110 0.000 2.309 23 Y HA 0.334 4.884 4.550 0.000 0.000 0.327 23 Y C -1.316 174.668 175.900 0.140 0.000 1.172 23 Y CA -0.663 57.446 58.100 0.014 0.000 1.280 23 Y CB 0.225 38.642 38.460 -0.072 0.000 1.234 23 Y HN 0.601 nan 8.280 nan 0.000 0.512 24 F N 2.764 122.330 119.950 -0.640 0.000 2.662 24 F HA 0.738 5.265 4.527 0.000 0.000 0.312 24 F C -1.920 173.538 175.800 -0.571 0.000 1.113 24 F CA -1.385 56.368 58.000 -0.413 0.000 0.951 24 F CB 1.669 40.715 39.000 0.077 0.000 1.344 24 F HN 0.290 nan 8.300 nan 0.000 0.462 25 K N 1.762 122.004 120.400 -0.263 0.000 2.468 25 K HA 0.721 5.042 4.320 0.000 0.000 0.252 25 K C -1.916 174.751 176.600 0.111 0.000 0.932 25 K CA -0.605 55.578 56.287 -0.172 0.000 0.794 25 K CB 2.354 34.779 32.500 -0.125 0.000 1.241 25 K HN 0.913 nan 8.250 nan 0.000 0.428 26 C N 0.908 120.298 119.300 0.151 0.000 2.779 26 C HA 0.694 5.155 4.460 0.000 0.000 0.314 26 C C 0.039 175.117 174.990 0.147 0.000 1.231 26 C CA -0.708 58.433 59.018 0.204 0.000 1.652 26 C CB 1.661 29.588 27.740 0.311 0.000 2.198 26 C HN 0.913 nan 8.230 nan 0.000 0.483 27 T N -0.694 113.940 114.554 0.134 0.000 2.924 27 T HA 0.909 5.259 4.350 0.000 0.000 0.291 27 T C -0.361 174.409 174.700 0.116 0.000 1.045 27 T CA -0.356 61.809 62.100 0.108 0.000 1.015 27 T CB 1.994 70.904 68.868 0.069 0.000 1.103 27 T HN 1.311 nan 8.240 nan 0.000 0.496 28 G N 0.472 109.333 108.800 0.101 0.000 2.692 28 G HA2 0.682 4.643 3.960 0.000 0.000 0.291 28 G HA3 0.682 4.643 3.960 0.000 0.000 0.291 28 G C -1.965 172.934 174.900 -0.002 0.000 1.423 28 G CA -1.124 44.024 45.100 0.079 0.000 0.843 28 G HN 0.780 nan 8.290 nan 0.000 0.486 29 K N -0.461 119.887 120.400 -0.088 0.000 2.501 29 K HA 0.716 5.036 4.320 0.000 0.000 0.252 29 K C -0.357 175.999 176.600 -0.407 0.000 0.934 29 K CA -0.700 55.455 56.287 -0.220 0.000 0.797 29 K CB 2.778 35.189 32.500 -0.148 0.000 1.270 29 K HN 0.954 nan 8.250 nan 0.000 0.431 30 G N 0.836 109.140 108.800 -0.827 0.000 2.682 30 G HA2 0.542 4.503 3.960 0.000 0.000 0.303 30 G HA3 0.542 4.503 3.960 0.000 0.000 0.303 30 G C -1.779 172.536 174.900 -0.975 0.000 1.341 30 G CA -0.360 44.151 45.100 -0.981 0.000 0.784 30 G HN 0.525 nan 8.290 nan 0.000 0.497 31 E N -1.558 118.300 120.200 -0.570 0.000 2.390 31 E HA 0.586 4.937 4.350 0.000 0.000 0.280 31 E C -0.746 175.885 176.600 0.052 0.000 0.992 31 E CA -0.548 55.790 56.400 -0.104 0.000 0.790 31 E CB 1.971 31.643 29.700 -0.047 0.000 1.248 31 E HN 1.218 nan 8.360 nan 0.000 0.447 32 G N 1.441 110.355 108.800 0.190 0.000 2.645 32 G HA2 0.322 4.282 3.960 0.000 0.000 0.292 32 G HA3 0.322 4.282 3.960 0.000 0.000 0.292 32 G C -1.525 173.666 174.900 0.485 0.000 1.415 32 G CA -0.884 44.302 45.100 0.143 0.000 0.785 32 G HN 0.499 nan 8.290 nan 0.000 0.483 33 N N 1.286 120.242 118.700 0.427 0.000 2.609 33 N HA 0.282 5.022 4.740 0.000 0.000 0.234 33 N C -1.896 173.847 175.510 0.387 0.000 1.001 33 N CA -1.576 51.698 53.050 0.373 0.000 0.926 33 N CB 2.638 41.279 38.487 0.257 0.000 1.130 33 N HN 0.097 nan 8.380 nan 0.000 0.510 34 P HA -0.102 nan 4.420 nan 0.000 0.217 34 P C 0.480 177.624 177.300 -0.261 0.000 1.150 34 P CA 1.202 64.137 63.100 -0.275 0.000 0.832 34 P CB 0.161 31.438 31.700 -0.705 0.000 0.787 35 F N -0.537 119.452 119.950 0.065 0.000 2.512 35 F HA 0.048 4.576 4.527 0.000 0.000 0.296 35 F C 2.253 178.096 175.800 0.071 0.000 1.110 35 F CA 0.695 58.735 58.000 0.067 0.000 1.446 35 F CB -0.628 38.408 39.000 0.059 0.000 1.092 35 F HN -0.016 nan 8.300 nan 0.000 0.554 36 E N 0.417 120.758 120.200 0.236 0.000 2.442 36 E HA 0.110 4.460 4.350 0.000 0.000 0.195 36 E C 1.561 178.227 176.600 0.110 0.000 1.030 36 E CA 0.690 57.186 56.400 0.161 0.000 0.869 36 E CB -0.077 29.721 29.700 0.164 0.000 0.857 36 E HN 0.321 nan 8.360 nan 0.000 0.505 37 G N 1.523 110.387 108.800 0.106 0.000 2.176 37 G HA2 -0.280 3.680 3.960 0.000 0.000 0.252 37 G HA3 -0.280 3.680 3.960 0.000 0.000 0.252 37 G C 0.191 175.120 174.900 0.049 0.000 1.024 37 G CA 0.743 45.877 45.100 0.058 0.000 0.755 37 G HN 0.495 nan 8.290 nan 0.000 0.507 38 T N -2.566 112.049 114.554 0.102 0.000 2.887 38 T HA 0.802 5.153 4.350 0.000 0.000 0.288 38 T C -0.591 174.090 174.700 -0.033 0.000 1.021 38 T CA 0.150 62.260 62.100 0.016 0.000 1.000 38 T CB 2.542 71.503 68.868 0.156 0.000 1.034 38 T HN 1.343 nan 8.240 nan 0.000 0.467 39 Q N 0.688 120.379 119.800 -0.182 0.000 2.578 39 Q HA 0.618 4.959 4.340 0.000 0.000 0.284 39 Q C -1.858 174.125 176.000 -0.028 0.000 0.960 39 Q CA -1.151 54.529 55.803 -0.205 0.000 0.809 39 Q CB 2.068 30.454 28.738 -0.587 0.000 1.462 39 Q HN 0.945 nan 8.270 nan 0.000 0.392 40 E N 2.218 122.459 120.200 0.068 0.000 2.352 40 E HA 0.700 5.050 4.350 0.000 0.000 0.280 40 E C -1.257 175.356 176.600 0.022 0.000 0.930 40 E CA -0.964 55.508 56.400 0.120 0.000 0.765 40 E CB 2.403 32.206 29.700 0.172 0.000 1.219 40 E HN 0.771 nan 8.360 nan 0.000 0.434 41 M N 0.953 120.582 119.600 0.049 0.000 2.622 41 M HA 0.543 5.023 4.480 0.000 0.000 0.276 41 M C -1.823 174.484 176.300 0.010 0.000 1.265 41 M CA -1.060 54.210 55.300 -0.050 0.000 0.850 41 M CB 2.637 35.236 32.600 -0.001 0.000 1.720 41 M HN 0.467 nan 8.290 nan 0.000 0.465 42 K N 2.090 122.474 120.400 -0.027 0.000 2.235 42 K HA 0.667 4.988 4.320 0.000 0.000 0.266 42 K C -2.047 174.574 176.600 0.036 0.000 0.980 42 K CA -0.524 55.761 56.287 -0.003 0.000 0.849 42 K CB 1.200 33.679 32.500 -0.035 0.000 1.098 42 K HN 0.754 nan 8.250 nan 0.000 0.445 43 I N 2.982 123.592 120.570 0.067 0.000 2.378 43 I HA 0.263 4.433 4.170 0.000 0.000 0.291 43 I C -0.310 175.877 176.117 0.117 0.000 0.992 43 I CA -0.415 60.966 61.300 0.134 0.000 1.154 43 I CB 1.783 39.923 38.000 0.233 0.000 1.315 43 I HN 0.603 nan 8.210 nan 0.000 0.448 44 E N 5.524 125.795 120.200 0.119 0.000 2.176 44 E HA 0.525 4.875 4.350 0.000 0.000 0.267 44 E C -1.432 175.254 176.600 0.144 0.000 0.893 44 E CA -0.764 55.689 56.400 0.088 0.000 0.761 44 E CB 1.688 31.413 29.700 0.043 0.000 1.133 44 E HN 0.403 nan 8.360 nan 0.000 0.409 45 V N 7.261 127.264 119.914 0.149 0.000 2.408 45 V HA 0.084 4.204 4.120 0.000 0.000 0.267 45 V C 1.131 177.294 176.094 0.116 0.000 1.047 45 V CA 0.118 62.524 62.300 0.177 0.000 0.937 45 V CB 0.409 32.346 31.823 0.189 0.000 0.999 45 V HN 0.703 nan 8.190 nan 0.000 0.472 46 I N 0.412 121.051 120.570 0.115 0.000 3.854 46 I HA 0.441 4.612 4.170 0.000 0.000 0.312 46 I C 0.379 176.548 176.117 0.087 0.000 1.273 46 I CA 0.512 61.861 61.300 0.083 0.000 1.298 46 I CB 0.416 38.458 38.000 0.071 0.000 1.071 46 I HN 0.405 nan 8.210 nan 0.000 0.428 47 E N 1.387 121.648 120.200 0.102 0.000 2.331 47 E HA 0.412 4.763 4.350 0.000 0.000 0.275 47 E C 0.176 176.862 176.600 0.143 0.000 0.895 47 E CA -0.096 56.371 56.400 0.111 0.000 0.753 47 E CB 1.951 31.721 29.700 0.117 0.000 1.216 47 E HN 0.250 nan 8.360 nan 0.000 0.434 48 G N 1.790 110.694 108.800 0.172 0.000 2.159 48 G HA2 -0.244 3.716 3.960 0.000 0.000 0.256 48 G HA3 -0.244 3.716 3.960 0.000 0.000 0.256 48 G C 0.571 175.675 174.900 0.339 0.000 0.977 48 G CA 0.100 45.364 45.100 0.272 0.000 0.652 48 G HN 0.711 nan 8.290 nan 0.000 0.531 49 G N 0.340 109.250 108.800 0.183 0.000 2.448 49 G HA2 0.673 4.633 3.960 0.000 0.000 0.285 49 G HA3 0.673 4.633 3.960 0.000 0.000 0.285 49 G C -1.246 173.695 174.900 0.068 0.000 1.176 49 G CA -0.409 44.751 45.100 0.099 0.000 0.852 49 G HN 0.330 nan 8.290 nan 0.000 0.530 50 P HA 0.207 nan 4.420 nan 0.000 0.276 50 P C 0.063 177.293 177.300 -0.117 0.000 1.230 50 P CA -0.375 62.700 63.100 -0.041 0.000 0.776 50 P CB 1.087 32.753 31.700 -0.057 0.000 0.888 51 L N 5.297 126.395 121.223 -0.208 0.000 2.525 51 L HA 0.027 4.367 4.340 0.000 0.000 0.278 51 L C -0.842 175.699 176.870 -0.549 0.000 1.218 51 L CA -1.024 53.486 54.840 -0.550 0.000 0.878 51 L CB -0.076 41.428 42.059 -0.925 0.000 1.127 51 L HN 0.352 nan 8.230 nan 0.000 0.492 52 P HA 0.028 nan 4.420 nan 0.000 0.257 52 P C -0.541 176.633 177.300 -0.211 0.000 1.281 52 P CA 0.339 63.232 63.100 -0.345 0.000 0.826 52 P CB -0.037 31.476 31.700 -0.312 0.000 1.237 53 F N -1.624 118.186 119.950 -0.234 0.000 2.611 53 F HA 0.818 5.345 4.527 0.000 0.000 0.324 53 F C -0.345 175.345 175.800 -0.183 0.000 1.061 53 F CA -2.505 55.347 58.000 -0.246 0.000 0.954 53 F CB 0.388 39.179 39.000 -0.348 0.000 1.301 53 F HN -0.209 nan 8.300 nan 0.000 0.482 54 A N 1.915 124.769 122.820 0.056 0.000 2.524 54 A HA 0.175 4.495 4.320 0.000 0.000 0.250 54 A C 0.656 178.344 177.584 0.174 0.000 1.078 54 A CA -0.266 51.834 52.037 0.105 0.000 0.761 54 A CB -0.684 18.331 19.000 0.025 0.000 1.012 54 A HN 0.971 nan 8.150 nan 0.000 0.500 55 F N 2.674 122.587 119.950 -0.061 0.000 2.192 55 F HA -0.255 4.272 4.527 0.000 0.000 0.301 55 F C 1.856 177.602 175.800 -0.089 0.000 1.079 55 F CA 2.499 60.320 58.000 -0.298 0.000 1.303 55 F CB -0.345 38.080 39.000 -0.958 0.000 1.024 55 F HN 0.853 nan 8.300 nan 0.000 0.494 56 H N 0.335 119.392 119.070 -0.022 0.000 2.394 56 H HA -0.224 4.332 4.556 0.000 0.000 0.297 56 H C 2.242 177.739 175.328 0.282 0.000 1.113 56 H CA 2.134 58.254 56.048 0.120 0.000 1.277 56 H CB -0.941 28.727 29.762 -0.155 0.000 1.370 56 H HN 0.568 nan 8.280 nan 0.000 0.506 57 I N -1.591 119.108 120.570 0.216 0.000 2.916 57 I HA -0.090 4.080 4.170 0.000 0.000 0.267 57 I C 1.078 177.234 176.117 0.066 0.000 1.263 57 I CA 1.259 62.697 61.300 0.231 0.000 1.471 57 I CB -0.183 37.768 38.000 -0.082 0.000 1.089 57 I HN 0.129 nan 8.210 nan 0.000 0.468 58 L N 0.084 121.185 121.223 -0.204 0.000 2.585 58 L HA 0.156 4.496 4.340 0.000 0.000 0.226 58 L C 2.350 179.056 176.870 -0.274 0.000 1.113 58 L CA 0.007 54.670 54.840 -0.294 0.000 0.876 58 L CB -0.264 41.440 42.059 -0.592 0.000 1.072 58 L HN 0.140 nan 8.230 nan 0.000 0.468 59 S N 0.242 115.826 115.700 -0.195 0.000 2.370 59 S HA -0.177 4.293 4.470 0.000 0.000 0.226 59 S C 2.011 176.559 174.600 -0.087 0.000 1.033 59 S CA 2.141 60.300 58.200 -0.068 0.000 1.011 59 S CB -0.299 62.965 63.200 0.106 0.000 0.852 59 S HN 0.631 nan 8.310 nan 0.000 0.457 60 T N -1.221 113.237 114.554 -0.159 0.000 3.148 60 T HA 0.211 4.561 4.350 0.000 0.000 0.253 60 T C 1.211 175.852 174.700 -0.099 0.000 1.134 60 T CA 0.580 62.546 62.100 -0.224 0.000 1.051 60 T CB 0.008 68.663 68.868 -0.355 0.000 0.959 60 T HN 0.189 nan 8.240 nan 0.000 0.525 61 S N 0.371 116.120 115.700 0.082 0.000 2.526 61 S HA 0.262 4.733 4.470 0.000 0.000 0.220 61 S C 1.301 176.070 174.600 0.281 0.000 1.017 61 S CA -0.226 58.172 58.200 0.330 0.000 0.930 61 S CB -0.157 63.231 63.200 0.313 0.000 0.856 61 S HN 0.894 nan 8.310 nan 0.000 0.497 67 K N 0.800 121.070 120.400 -0.217 0.000 2.525 67 K HA 0.104 4.424 4.320 0.000 0.000 0.192 67 K C 1.448 177.772 176.600 -0.460 0.000 1.029 67 K CA 0.577 56.480 56.287 -0.639 0.000 1.029 67 K CB -0.361 31.173 32.500 -1.610 0.000 0.814 67 K HN 0.548 nan 8.250 nan 0.000 0.503 68 T N 0.517 115.036 114.554 -0.059 0.000 2.995 68 T HA -0.009 4.341 4.350 0.000 0.000 0.269 68 T C 0.345 174.797 174.700 -0.412 0.000 1.091 68 T CA 0.665 62.687 62.100 -0.130 0.000 1.128 68 T CB -0.149 68.638 68.868 -0.135 0.000 0.891 68 T HN 0.039 nan 8.240 nan 0.000 0.492 69 F N 1.944 121.813 119.950 -0.135 0.000 2.359 69 F HA 0.512 5.039 4.527 0.000 0.000 0.355 69 F C -0.021 175.669 175.800 -0.184 0.000 1.132 69 F CA -0.896 57.018 58.000 -0.144 0.000 1.246 69 F CB -0.096 38.830 39.000 -0.122 0.000 1.569 69 F HN -0.041 nan 8.300 nan 0.000 0.561 70 I N 2.005 122.516 120.570 -0.099 0.000 2.607 70 I HA 0.236 4.406 4.170 0.000 0.000 0.290 70 I C -0.579 175.414 176.117 -0.205 0.000 1.129 70 I CA -1.096 60.065 61.300 -0.231 0.000 1.042 70 I CB 2.526 40.267 38.000 -0.431 0.000 1.242 70 I HN 0.189 nan 8.210 nan 0.000 0.421 71 K N 6.175 126.464 120.400 -0.186 0.000 2.273 71 K HA 0.350 4.670 4.320 0.000 0.000 0.287 71 K C -1.558 174.938 176.600 -0.174 0.000 1.089 71 K CA -0.130 56.110 56.287 -0.079 0.000 0.909 71 K CB 0.366 32.857 32.500 -0.015 0.000 1.123 71 K HN 0.372 nan 8.250 nan 0.000 0.473 72 Y N 3.284 123.569 120.300 -0.025 0.000 2.308 72 Y HA 0.233 4.783 4.550 0.000 0.000 0.329 72 Y C 0.576 176.445 175.900 -0.051 0.000 1.111 72 Y CA -0.590 57.466 58.100 -0.073 0.000 1.179 72 Y CB 1.391 39.785 38.460 -0.110 0.000 1.201 72 Y HN 0.397 nan 8.280 nan 0.000 0.483 73 V N -1.092 118.866 119.914 0.073 0.000 3.234 73 V HA 0.574 4.694 4.120 0.000 0.000 0.317 73 V C 0.420 176.516 176.094 0.004 0.000 1.147 73 V CA -0.961 61.364 62.300 0.042 0.000 1.037 73 V CB 1.371 33.211 31.823 0.030 0.000 1.148 73 V HN 0.864 nan 8.190 nan 0.000 0.455 74 S N 0.522 116.247 115.700 0.043 0.000 3.473 74 S HA -0.152 4.318 4.470 0.000 0.000 0.339 74 S C 1.382 176.029 174.600 0.078 0.000 1.148 74 S CA 1.632 59.885 58.200 0.089 0.000 0.969 74 S CB -1.770 61.527 63.200 0.161 0.000 0.936 74 S HN 2.784 nan 8.310 nan 0.000 0.530 75 G N -0.114 108.707 108.800 0.034 0.000 2.166 75 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 75 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 75 G C 0.090 174.958 174.900 -0.053 0.000 0.986 75 G CA 0.288 45.396 45.100 0.014 0.000 0.683 75 G HN 0.791 nan 8.290 nan 0.000 0.527 76 I N 2.131 122.613 120.570 -0.147 0.000 2.668 76 I HA 0.151 4.321 4.170 0.000 0.000 0.285 76 I C -1.305 174.558 176.117 -0.422 0.000 1.168 76 I CA -1.549 59.567 61.300 -0.307 0.000 1.424 76 I CB 0.532 38.238 38.000 -0.491 0.000 1.377 76 I HN -0.061 nan 8.210 nan 0.000 0.560 77 P HA -0.040 nan 4.420 nan 0.000 0.267 77 P C -0.717 176.194 177.300 -0.649 0.000 1.200 77 P CA -0.055 62.830 63.100 -0.359 0.000 0.772 77 P CB 0.451 32.020 31.700 -0.217 0.000 0.855 78 D N 1.513 121.596 120.400 -0.529 0.000 2.473 78 D HA 0.044 4.684 4.640 0.000 0.000 0.226 78 D C 0.568 176.666 176.300 -0.337 0.000 1.089 78 D CA -0.534 53.114 54.000 -0.587 0.000 0.883 78 D CB 0.004 40.614 40.800 -0.317 0.000 1.029 78 D HN 0.282 nan 8.370 nan 0.000 0.517 79 Y N 3.820 123.759 120.300 -0.602 0.000 2.207 79 Y HA -0.218 4.332 4.550 0.000 0.000 0.287 79 Y C 1.165 176.632 175.900 -0.722 0.000 1.156 79 Y CA 1.728 59.413 58.100 -0.693 0.000 1.182 79 Y CB -0.145 37.728 38.460 -0.978 0.000 0.979 79 Y HN 0.371 nan 8.280 nan 0.000 0.521 80 F N -0.103 119.659 119.950 -0.313 0.000 2.098 80 F HA -0.099 4.428 4.527 0.000 0.000 0.294 80 F C 2.326 178.001 175.800 -0.207 0.000 1.107 80 F CA 1.418 59.113 58.000 -0.509 0.000 1.234 80 F CB -0.553 38.153 39.000 -0.489 0.000 1.002 80 F HN -0.245 nan 8.300 nan 0.000 0.472 81 K N 0.262 120.737 120.400 0.125 0.000 2.147 81 K HA -0.191 4.129 4.320 0.000 0.000 0.205 81 K C 1.906 178.594 176.600 0.146 0.000 1.049 81 K CA 1.293 57.714 56.287 0.222 0.000 0.936 81 K CB -0.356 32.191 32.500 0.079 0.000 0.722 81 K HN 0.413 nan 8.250 nan 0.000 0.446 82 Q N 0.027 119.794 119.800 -0.055 0.000 2.364 82 Q HA -0.033 4.307 4.340 0.000 0.000 0.207 82 Q C 1.640 177.541 176.000 -0.164 0.000 0.970 82 Q CA 0.785 56.531 55.803 -0.094 0.000 0.888 82 Q CB 0.199 28.833 28.738 -0.173 0.000 0.951 82 Q HN 0.151 nan 8.270 nan 0.000 0.469 83 S N -0.080 115.433 115.700 -0.311 0.000 2.522 83 S HA 0.043 4.514 4.470 0.000 0.000 0.227 83 S C 0.184 174.522 174.600 -0.436 0.000 0.986 83 S CA 0.211 58.158 58.200 -0.422 0.000 0.929 83 S CB 0.066 62.969 63.200 -0.495 0.000 0.769 83 S HN 0.179 nan 8.310 nan 0.000 0.529 84 F N 2.091 122.025 119.950 -0.027 0.000 2.382 84 F HA 0.273 4.800 4.527 0.000 0.000 0.331 84 F C -1.201 174.532 175.800 -0.111 0.000 1.121 84 F CA -2.086 55.855 58.000 -0.099 0.000 1.183 84 F CB 0.498 39.428 39.000 -0.117 0.000 1.207 84 F HN -0.072 nan 8.300 nan 0.000 0.555 85 P HA 0.027 nan 4.420 nan 0.000 0.249 85 P C 0.429 177.700 177.300 -0.048 0.000 1.229 85 P CA 0.662 63.652 63.100 -0.183 0.000 0.788 85 P CB 0.248 31.628 31.700 -0.534 0.000 1.072 86 E N 0.494 120.650 120.200 -0.073 0.000 2.106 86 E HA 0.148 4.499 4.350 0.000 0.000 0.192 86 E C 1.400 177.927 176.600 -0.122 0.000 0.984 86 E CA 1.428 57.779 56.400 -0.081 0.000 0.806 86 E CB -0.629 29.021 29.700 -0.082 0.000 0.750 86 E HN 0.331 nan 8.360 nan 0.000 0.458 87 G N -0.615 108.004 108.800 -0.302 0.000 2.548 87 G HA2 -0.012 3.948 3.960 0.000 0.000 0.208 87 G HA3 -0.012 3.948 3.960 0.000 0.000 0.208 87 G C -0.630 174.145 174.900 -0.210 0.000 1.308 87 G CA -0.502 44.343 45.100 -0.426 0.000 0.924 87 G HN 0.391 nan 8.290 nan 0.000 0.540 88 F N -2.342 117.496 119.950 -0.186 0.000 2.741 88 F HA 0.874 5.401 4.527 0.000 0.000 0.313 88 F C -0.029 175.775 175.800 0.007 0.000 1.153 88 F CA -0.244 57.711 58.000 -0.075 0.000 0.931 88 F CB 1.225 40.210 39.000 -0.026 0.000 1.335 88 F HN 1.350 nan 8.300 nan 0.000 0.460 89 T N -1.330 113.394 114.554 0.285 0.000 2.926 89 T HA 0.784 5.135 4.350 0.000 0.000 0.289 89 T C -1.354 173.569 174.700 0.373 0.000 1.054 89 T CA -0.596 61.556 62.100 0.087 0.000 1.015 89 T CB 2.329 71.181 68.868 -0.027 0.000 1.167 89 T HN 1.310 nan 8.240 nan 0.000 0.526 90 W N 0.517 121.851 121.300 0.056 0.000 3.083 90 W HA 0.742 5.402 4.660 0.000 0.000 0.333 90 W C -1.526 174.932 176.519 -0.101 0.000 1.217 90 W CA -1.048 56.314 57.345 0.030 0.000 1.170 90 W CB 1.163 30.703 29.460 0.133 0.000 1.437 90 W HN 1.052 nan 8.180 nan 0.000 0.557 91 E N 1.943 122.331 120.200 0.314 0.000 2.343 91 E HA 0.751 5.101 4.350 0.000 0.000 0.278 91 E C -1.719 175.035 176.600 0.256 0.000 0.910 91 E CA -1.141 55.401 56.400 0.236 0.000 0.757 91 E CB 3.494 33.292 29.700 0.165 0.000 1.218 91 E HN 0.565 nan 8.360 nan 0.000 0.435 92 R N 1.158 121.818 120.500 0.267 0.000 2.594 92 R HA 0.402 4.742 4.340 0.000 0.000 0.265 92 R C -1.631 174.768 176.300 0.166 0.000 1.070 92 R CA -0.395 55.815 56.100 0.184 0.000 0.909 92 R CB 2.679 33.101 30.300 0.203 0.000 1.243 92 R HN 0.672 nan 8.270 nan 0.000 0.455 93 T N 2.097 116.733 114.554 0.138 0.000 2.824 93 T HA 0.366 4.716 4.350 0.000 0.000 0.282 93 T C -0.900 173.930 174.700 0.217 0.000 0.993 93 T CA -0.367 61.833 62.100 0.166 0.000 0.967 93 T CB 1.734 70.665 68.868 0.106 0.000 0.960 93 T HN 0.441 nan 8.240 nan 0.000 0.441 94 T N 3.267 117.951 114.554 0.217 0.000 2.758 94 T HA 0.450 4.800 4.350 0.000 0.000 0.285 94 T C -0.006 174.785 174.700 0.152 0.000 0.981 94 T CA -0.474 61.710 62.100 0.139 0.000 0.965 94 T CB 0.875 69.795 68.868 0.087 0.000 0.927 94 T HN 0.470 nan 8.240 nan 0.000 0.448 95 T N 4.149 118.730 114.554 0.044 0.000 2.756 95 T HA 0.403 4.753 4.350 0.000 0.000 0.290 95 T C -0.618 173.962 174.700 -0.201 0.000 0.985 95 T CA -0.395 61.621 62.100 -0.139 0.000 0.955 95 T CB 0.079 68.926 68.868 -0.035 0.000 0.930 95 T HN 0.365 nan 8.240 nan 0.000 0.451 96 Y N 2.030 122.179 120.300 -0.250 0.000 2.301 96 Y HA 0.192 4.743 4.550 0.000 0.000 0.325 96 Y C 1.900 177.712 175.900 -0.147 0.000 1.203 96 Y CA -1.010 57.025 58.100 -0.107 0.000 1.255 96 Y CB 0.884 39.315 38.460 -0.049 0.000 1.232 96 Y HN 0.729 nan 8.280 nan 0.000 0.501 97 E N -0.305 119.940 120.200 0.074 0.000 2.268 97 E HA -0.187 4.163 4.350 0.000 0.000 0.195 97 E C 0.259 176.869 176.600 0.016 0.000 0.995 97 E CA 1.493 57.910 56.400 0.029 0.000 0.836 97 E CB -0.101 29.627 29.700 0.046 0.000 0.763 97 E HN 0.725 nan 8.360 nan 0.000 0.491 98 D N -0.538 119.884 120.400 0.037 0.000 2.368 98 D HA 0.141 4.782 4.640 0.000 0.000 0.218 98 D C 1.227 177.499 176.300 -0.046 0.000 1.112 98 D CA 0.320 54.326 54.000 0.010 0.000 0.834 98 D CB 0.663 41.485 40.800 0.038 0.000 0.953 98 D HN 0.332 nan 8.370 nan 0.000 0.505 99 G N -0.880 107.841 108.800 -0.131 0.000 2.231 99 G HA2 -0.124 3.837 3.960 0.000 0.000 0.206 99 G HA3 -0.124 3.837 3.960 0.000 0.000 0.206 99 G C 0.674 175.334 174.900 -0.401 0.000 0.996 99 G CA -0.190 44.782 45.100 -0.213 0.000 0.645 99 G HN 0.729 nan 8.290 nan 0.000 0.498 100 G N -0.144 108.352 108.800 -0.508 0.000 2.527 100 G HA2 0.547 4.507 3.960 0.000 0.000 0.248 100 G HA3 0.547 4.507 3.960 0.000 0.000 0.248 100 G C -0.645 173.760 174.900 -0.825 0.000 1.231 100 G CA -0.181 44.260 45.100 -1.097 0.000 0.838 100 G HN 0.392 nan 8.290 nan 0.000 0.570 101 F N 0.334 119.900 119.950 -0.640 0.000 2.556 101 F HA 0.457 4.984 4.527 0.000 0.000 0.314 101 F C -0.261 175.556 175.800 0.028 0.000 1.106 101 F CA -1.015 56.903 58.000 -0.136 0.000 0.911 101 F CB 2.455 41.402 39.000 -0.088 0.000 1.190 101 F HN 0.192 nan 8.300 nan 0.000 0.448 102 L N 3.263 124.746 121.223 0.433 0.000 2.406 102 L HA 0.567 4.907 4.340 0.000 0.000 0.270 102 L C -1.064 175.981 176.870 0.291 0.000 0.982 102 L CA 0.053 55.132 54.840 0.399 0.000 0.843 102 L CB 1.368 43.724 42.059 0.496 0.000 1.225 102 L HN 0.631 nan 8.230 nan 0.000 0.412 103 T N 3.831 118.519 114.554 0.224 0.000 2.855 103 T HA 0.856 5.207 4.350 0.000 0.000 0.281 103 T C -0.322 174.479 174.700 0.168 0.000 1.007 103 T CA -0.409 61.795 62.100 0.174 0.000 1.009 103 T CB 1.839 70.772 68.868 0.108 0.000 0.983 103 T HN 0.752 nan 8.240 nan 0.000 0.455 104 A N 2.388 125.318 122.820 0.184 0.000 2.515 104 A HA 0.718 5.038 4.320 0.000 0.000 0.298 104 A C -1.452 176.146 177.584 0.024 0.000 1.059 104 A CA -0.711 51.405 52.037 0.130 0.000 0.698 104 A CB 1.224 20.364 19.000 0.234 0.000 1.289 104 A HN 0.959 nan 8.150 nan 0.000 0.404 105 H N 0.962 119.905 119.070 -0.212 0.000 2.538 105 H HA 0.708 5.264 4.556 0.000 0.000 0.353 105 H C -0.694 174.287 175.328 -0.578 0.000 1.109 105 H CA -0.227 55.616 56.048 -0.342 0.000 1.192 105 H CB 1.409 31.058 29.762 -0.188 0.000 1.555 105 H HN 0.606 nan 8.280 nan 0.000 0.518 106 Q N 3.741 122.634 119.800 -1.512 0.000 2.359 106 Q HA 0.214 4.554 4.340 0.000 0.000 0.274 106 Q C -1.732 173.655 176.000 -1.023 0.000 1.074 106 Q CA -0.790 54.248 55.803 -1.276 0.000 0.810 106 Q CB 2.329 29.946 28.738 -1.868 0.000 1.342 106 Q HN 0.895 nan 8.270 nan 0.000 0.427 107 D N 1.889 121.962 120.400 -0.545 0.000 2.278 107 D HA 0.422 5.062 4.640 0.000 0.000 0.245 107 D C -1.176 174.976 176.300 -0.248 0.000 1.052 107 D CA -0.136 53.667 54.000 -0.329 0.000 0.834 107 D CB 1.567 42.283 40.800 -0.139 0.000 1.194 107 D HN 0.388 nan 8.370 nan 0.000 0.481 108 T N 2.108 116.458 114.554 -0.341 0.000 2.786 108 T HA 0.424 4.774 4.350 0.000 0.000 0.283 108 T C -0.163 174.436 174.700 -0.169 0.000 0.992 108 T CA -0.584 61.344 62.100 -0.286 0.000 0.954 108 T CB 1.209 69.531 68.868 -0.910 0.000 0.934 108 T HN 0.428 nan 8.240 nan 0.000 0.440 109 S N 3.245 118.966 115.700 0.035 0.000 2.704 109 S HA 0.813 5.283 4.470 0.000 0.000 0.296 109 S C -1.273 173.407 174.600 0.133 0.000 1.138 109 S CA -1.054 57.192 58.200 0.076 0.000 0.875 109 S CB 1.688 64.903 63.200 0.025 0.000 1.151 109 S HN 0.537 nan 8.310 nan 0.000 0.500 110 L N 1.975 123.254 121.223 0.092 0.000 2.372 110 L HA 0.588 4.928 4.340 0.000 0.000 0.274 110 L C -1.782 175.076 176.870 -0.020 0.000 0.988 110 L CA -0.100 54.727 54.840 -0.022 0.000 0.833 110 L CB 1.234 43.193 42.059 -0.166 0.000 1.236 110 L HN 1.003 nan 8.230 nan 0.000 0.410 111 D N 4.190 124.589 120.400 -0.001 0.000 2.462 111 D HA 0.570 5.210 4.640 0.000 0.000 0.249 111 D C 0.848 177.173 176.300 0.042 0.000 1.117 111 D CA 1.032 55.046 54.000 0.023 0.000 0.900 111 D CB 1.092 41.905 40.800 0.022 0.000 1.039 111 D HN 0.928 nan 8.370 nan 0.000 0.516 112 G N 4.683 113.531 108.800 0.081 0.000 2.574 112 G HA2 -0.374 3.586 3.960 0.000 0.000 0.301 112 G HA3 -0.374 3.586 3.960 0.000 0.000 0.301 112 G C 0.637 175.609 174.900 0.122 0.000 1.166 112 G CA 0.633 45.804 45.100 0.117 0.000 0.971 112 G HN 0.601 nan 8.290 nan 0.000 0.542 113 D N -0.366 120.082 120.400 0.080 0.000 2.368 113 D HA 0.409 5.050 4.640 0.000 0.000 0.218 113 D C 0.623 176.947 176.300 0.040 0.000 1.112 113 D CA 0.452 54.493 54.000 0.069 0.000 0.834 113 D CB 0.262 41.099 40.800 0.062 0.000 0.953 113 D HN 0.660 nan 8.370 nan 0.000 0.505 114 C N 1.252 120.566 119.300 0.023 0.000 2.319 114 C HA 0.560 5.020 4.460 0.000 0.000 0.323 114 C C -0.270 174.714 174.990 -0.010 0.000 1.277 114 C CA -1.040 57.987 59.018 0.016 0.000 1.517 114 C CB -0.704 27.043 27.740 0.011 0.000 2.206 114 C HN 0.334 nan 8.230 nan 0.000 0.486 115 L N 6.189 127.413 121.223 0.000 0.000 2.367 115 L HA 0.500 4.840 4.340 0.000 0.000 0.275 115 L C -0.140 176.658 176.870 -0.121 0.000 1.129 115 L CA -0.023 54.793 54.840 -0.039 0.000 0.839 115 L CB 1.065 43.126 42.059 0.004 0.000 1.133 115 L HN 0.431 nan 8.230 nan 0.000 0.453 116 V N 3.436 123.316 119.914 -0.058 0.000 2.444 116 V HA 0.376 4.496 4.120 0.000 0.000 0.294 116 V C -0.842 175.334 176.094 0.136 0.000 1.022 116 V CA -0.703 61.576 62.300 -0.036 0.000 0.850 116 V CB 1.322 33.154 31.823 0.016 0.000 0.992 116 V HN 0.332 nan 8.190 nan 0.000 0.426 117 Y N 3.465 123.804 120.300 0.065 0.000 2.352 117 Y HA 0.617 5.167 4.550 0.000 0.000 0.339 117 Y C 0.339 176.241 175.900 0.003 0.000 0.992 117 Y CA -1.904 56.208 58.100 0.021 0.000 1.100 117 Y CB 1.746 40.258 38.460 0.087 0.000 1.192 117 Y HN 0.431 nan 8.280 nan 0.000 0.458 118 K N 3.592 124.053 120.400 0.101 0.000 2.450 118 K HA 0.640 4.960 4.320 0.000 0.000 0.257 118 K C -1.346 175.218 176.600 -0.060 0.000 0.953 118 K CA -0.681 55.624 56.287 0.031 0.000 0.844 118 K CB 2.560 35.069 32.500 0.015 0.000 1.103 118 K HN 0.380 nan 8.250 nan 0.000 0.429 119 V N 2.805 122.704 119.914 -0.025 0.000 2.604 119 V HA 0.428 4.548 4.120 0.000 0.000 0.305 119 V C -0.433 175.641 176.094 -0.033 0.000 1.043 119 V CA -1.023 61.230 62.300 -0.079 0.000 0.888 119 V CB 1.981 33.802 31.823 -0.004 0.000 0.995 119 V HN 0.594 nan 8.190 nan 0.000 0.429 120 K N 4.929 125.306 120.400 -0.039 0.000 2.292 120 K HA 0.729 5.050 4.320 0.000 0.000 0.257 120 K C -1.409 175.203 176.600 0.020 0.000 0.940 120 K CA -0.630 55.653 56.287 -0.006 0.000 0.811 120 K CB 2.364 34.876 32.500 0.019 0.000 1.120 120 K HN 0.430 nan 8.250 nan 0.000 0.428 121 I N 4.245 124.833 120.570 0.029 0.000 2.582 121 I HA 0.392 4.562 4.170 0.000 0.000 0.292 121 I C -0.891 175.287 176.117 0.102 0.000 1.066 121 I CA -0.742 60.618 61.300 0.100 0.000 1.053 121 I CB 1.770 39.893 38.000 0.205 0.000 1.241 121 I HN 0.517 nan 8.210 nan 0.000 0.421 122 L N 5.186 126.482 121.223 0.122 0.000 2.406 122 L HA 0.635 4.975 4.340 0.000 0.000 0.270 122 L C 0.088 177.052 176.870 0.156 0.000 0.982 122 L CA -0.405 54.507 54.840 0.119 0.000 0.843 122 L CB 2.163 44.266 42.059 0.074 0.000 1.225 122 L HN 0.694 nan 8.230 nan 0.000 0.412 123 G N 2.687 111.595 108.800 0.179 0.000 2.448 123 G HA2 0.701 4.662 3.960 0.000 0.000 0.324 123 G HA3 0.701 4.662 3.960 0.000 0.000 0.324 123 G C -1.302 173.746 174.900 0.247 0.000 1.203 123 G CA -0.455 44.807 45.100 0.271 0.000 0.954 123 G HN 0.687 nan 8.290 nan 0.000 0.480 124 N N 0.139 118.955 118.700 0.193 0.000 2.823 124 N HA 0.189 4.930 4.740 0.000 0.000 0.251 124 N C -0.276 175.198 175.510 -0.061 0.000 1.392 124 N CA -0.913 52.201 53.050 0.107 0.000 0.864 124 N CB 1.325 39.854 38.487 0.069 0.000 1.481 124 N HN 0.404 nan 8.380 nan 0.000 0.508 125 N N -1.008 117.702 118.700 0.016 0.000 2.800 125 N HA -0.161 4.579 4.740 0.000 0.000 0.250 125 N C -1.137 174.298 175.510 -0.125 0.000 1.078 125 N CA 0.741 53.781 53.050 -0.017 0.000 0.804 125 N CB -1.319 37.207 38.487 0.065 0.000 1.135 125 N HN 0.479 nan 8.380 nan 0.000 0.565 126 F N 2.183 122.132 119.950 -0.002 0.000 2.543 126 F HA 0.186 4.713 4.527 0.000 0.000 0.375 126 F C -1.266 174.516 175.800 -0.031 0.000 1.075 126 F CA -1.174 56.789 58.000 -0.061 0.000 1.225 126 F CB 0.303 39.231 39.000 -0.119 0.000 1.099 126 F HN -0.094 nan 8.300 nan 0.000 0.561 127 P HA 0.054 nan 4.420 nan 0.000 0.271 127 P C 0.009 177.354 177.300 0.075 0.000 1.216 127 P CA -0.066 63.076 63.100 0.070 0.000 0.776 127 P CB 1.089 32.814 31.700 0.042 0.000 0.881 128 A N 3.364 126.219 122.820 0.059 0.000 1.972 128 A HA -0.194 4.126 4.320 0.000 0.000 0.219 128 A C 1.364 178.966 177.584 0.030 0.000 1.169 128 A CA 1.945 54.011 52.037 0.048 0.000 0.635 128 A CB -1.053 17.973 19.000 0.042 0.000 0.810 128 A HN 0.618 nan 8.150 nan 0.000 0.446 129 D N -0.920 119.495 120.400 0.025 0.000 2.339 129 D HA 0.237 4.877 4.640 0.000 0.000 0.217 129 D C 0.891 177.195 176.300 0.008 0.000 1.050 129 D CA 0.509 54.517 54.000 0.013 0.000 0.856 129 D CB -0.648 40.159 40.800 0.012 0.000 0.922 129 D HN 0.284 nan 8.370 nan 0.000 0.518 130 G N 0.822 109.631 108.800 0.016 0.000 2.528 130 G HA2 0.357 4.318 3.960 0.000 0.000 0.289 130 G HA3 0.357 4.318 3.960 0.000 0.000 0.289 130 G C -1.684 173.202 174.900 -0.023 0.000 1.192 130 G CA -1.329 43.775 45.100 0.007 0.000 0.921 130 G HN -0.148 nan 8.290 nan 0.000 0.512 131 P HA -0.095 nan 4.420 nan 0.000 0.218 131 P C 2.019 179.244 177.300 -0.125 0.000 1.148 131 P CA 0.408 63.451 63.100 -0.095 0.000 0.822 131 P CB 0.142 31.768 31.700 -0.123 0.000 0.784 132 V N -0.880 118.955 119.914 -0.131 0.000 2.270 132 V HA -0.212 3.909 4.120 0.000 0.000 0.245 132 V C 2.303 178.314 176.094 -0.137 0.000 1.043 132 V CA 1.734 63.907 62.300 -0.212 0.000 1.014 132 V CB -0.989 30.577 31.823 -0.427 0.000 0.645 132 V HN 0.078 nan 8.190 nan 0.000 0.447 133 M N -0.762 118.791 119.600 -0.079 0.000 2.419 133 M HA -0.006 4.475 4.480 0.000 0.000 0.264 133 M C 1.923 178.207 176.300 -0.026 0.000 1.082 133 M CA 1.102 56.385 55.300 -0.027 0.000 1.119 133 M CB -0.956 31.656 32.600 0.021 0.000 1.398 133 M HN 0.324 nan 8.290 nan 0.000 0.453 134 Q N 0.056 119.834 119.800 -0.037 0.000 2.444 134 Q HA 0.055 4.395 4.340 0.000 0.000 0.206 134 Q C 0.138 176.108 176.000 -0.050 0.000 0.948 134 Q CA -0.008 55.773 55.803 -0.038 0.000 0.946 134 Q CB -0.450 28.266 28.738 -0.036 0.000 1.027 134 Q HN 0.458 nan 8.270 nan 0.000 0.513 135 N N 1.589 120.252 118.700 -0.061 0.000 2.705 135 N HA -0.187 4.553 4.740 0.000 0.000 0.255 135 N C -0.996 174.477 175.510 -0.061 0.000 1.008 135 N CA 0.740 53.756 53.050 -0.055 0.000 0.742 135 N CB -0.643 37.819 38.487 -0.041 0.000 0.906 135 N HN 0.325 nan 8.380 nan 0.000 0.541 136 K N -0.612 119.729 120.400 -0.099 0.000 3.271 136 K HA 0.362 4.682 4.320 0.000 0.000 0.192 136 K C 0.736 177.216 176.600 -0.201 0.000 1.108 136 K CA 0.189 56.405 56.287 -0.118 0.000 0.902 136 K CB 0.596 33.042 32.500 -0.089 0.000 0.889 136 K HN 0.231 nan 8.250 nan 0.000 0.520 137 A N 0.759 123.380 122.820 -0.332 0.000 2.132 137 A HA 0.328 4.648 4.320 0.000 0.000 0.213 137 A C 1.404 178.615 177.584 -0.621 0.000 1.154 137 A CA 1.093 52.795 52.037 -0.558 0.000 0.753 137 A CB -0.293 18.175 19.000 -0.887 0.000 0.826 137 A HN 0.626 nan 8.150 nan 0.000 0.469 138 G N 0.492 109.037 108.800 -0.424 0.000 2.950 138 G HA2 -0.314 3.647 3.960 0.000 0.000 0.299 138 G HA3 -0.314 3.647 3.960 0.000 0.000 0.299 138 G C 0.276 175.125 174.900 -0.085 0.000 1.310 138 G CA 0.788 45.756 45.100 -0.220 0.000 0.994 138 G HN 1.455 nan 8.290 nan 0.000 0.575 139 R N -1.340 119.089 120.500 -0.119 0.000 2.663 139 R HA 0.515 4.855 4.340 0.000 0.000 0.267 139 R C -1.363 174.917 176.300 -0.033 0.000 1.038 139 R CA -1.045 55.080 56.100 0.041 0.000 0.886 139 R CB 0.540 30.906 30.300 0.110 0.000 1.249 139 R HN 0.532 nan 8.270 nan 0.000 0.463 140 W N 2.013 123.436 121.300 0.204 0.000 2.238 140 W HA 0.219 4.880 4.660 0.000 0.000 0.321 140 W C 0.558 177.153 176.519 0.127 0.000 1.293 140 W CA -0.259 57.176 57.345 0.150 0.000 1.204 140 W CB 0.749 30.283 29.460 0.123 0.000 1.167 140 W HN 0.305 nan 8.180 nan 0.000 0.553 141 E N 3.146 123.592 120.200 0.410 0.000 2.392 141 E HA 0.144 4.495 4.350 0.000 0.000 0.256 141 E C -1.859 174.880 176.600 0.232 0.000 1.145 141 E CA -1.456 55.110 56.400 0.277 0.000 0.929 141 E CB -0.338 29.498 29.700 0.227 0.000 0.998 141 E HN 0.050 nan 8.360 nan 0.000 0.442 142 P HA 0.216 nan 4.420 nan 0.000 0.271 142 P C -0.348 177.017 177.300 0.108 0.000 1.244 142 P CA -0.169 63.007 63.100 0.127 0.000 0.793 142 P CB 0.537 32.298 31.700 0.101 0.000 0.984 143 G N -1.355 107.529 108.800 0.140 0.000 2.649 143 G HA2 0.597 4.557 3.960 0.000 0.000 0.290 143 G HA3 0.597 4.557 3.960 0.000 0.000 0.290 143 G C -1.813 173.229 174.900 0.238 0.000 1.426 143 G CA -0.477 44.706 45.100 0.137 0.000 0.794 143 G HN 0.381 nan 8.290 nan 0.000 0.483 144 T N 0.567 115.223 114.554 0.170 0.000 2.937 144 T HA 0.455 4.805 4.350 0.000 0.000 0.297 144 T C -0.750 174.064 174.700 0.190 0.000 0.991 144 T CA -0.478 61.694 62.100 0.121 0.000 0.990 144 T CB 1.870 70.765 68.868 0.044 0.000 0.991 144 T HN 0.567 nan 8.240 nan 0.000 0.440 145 E N 3.693 124.018 120.200 0.209 0.000 2.249 145 E HA 0.470 4.820 4.350 0.000 0.000 0.280 145 E C -0.207 176.397 176.600 0.007 0.000 1.016 145 E CA -0.802 55.673 56.400 0.126 0.000 0.830 145 E CB 0.715 30.539 29.700 0.206 0.000 1.081 145 E HN 0.692 nan 8.360 nan 0.000 0.395 146 I N 1.221 121.764 120.570 -0.044 0.000 2.396 146 I HA 0.466 4.636 4.170 0.000 0.000 0.292 146 I C -0.941 174.960 176.117 -0.361 0.000 0.999 146 I CA -0.844 60.258 61.300 -0.330 0.000 1.310 146 I CB 1.414 39.294 38.000 -0.201 0.000 1.404 146 I HN 0.106 nan 8.210 nan 0.000 0.496 147 V N 7.191 126.671 119.914 -0.723 0.000 2.577 147 V HA 0.584 4.704 4.120 0.000 0.000 0.303 147 V C -0.922 174.831 176.094 -0.568 0.000 1.042 147 V CA -0.469 61.475 62.300 -0.592 0.000 0.872 147 V CB 1.366 32.771 31.823 -0.696 0.000 0.998 147 V HN 0.849 nan 8.190 nan 0.000 0.423 148 Y N 0.756 120.809 120.300 -0.413 0.000 2.592 148 Y HA 0.670 5.220 4.550 0.000 0.000 0.334 148 Y C -0.555 175.266 175.900 -0.132 0.000 1.136 148 Y CA -1.223 56.737 58.100 -0.233 0.000 1.042 148 Y CB 1.365 39.774 38.460 -0.085 0.000 1.325 148 Y HN 0.614 nan 8.280 nan 0.000 0.457 149 E N 1.691 121.892 120.200 0.002 0.000 2.338 149 E HA 0.546 4.896 4.350 0.000 0.000 0.272 149 E C -1.517 175.089 176.600 0.011 0.000 1.029 149 E CA -0.556 55.803 56.400 -0.069 0.000 0.872 149 E CB 1.070 30.755 29.700 -0.025 0.000 1.015 149 E HN 0.593 nan 8.360 nan 0.000 0.417 150 V N 5.172 125.049 119.914 -0.061 0.000 2.612 150 V HA 0.157 4.277 4.120 0.000 0.000 0.301 150 V C 0.239 176.322 176.094 -0.018 0.000 1.059 150 V CA -0.617 61.681 62.300 -0.002 0.000 0.886 150 V CB 1.619 33.436 31.823 -0.009 0.000 1.007 150 V HN 0.995 nan 8.190 nan 0.000 0.426 151 D N 3.361 123.765 120.400 0.006 0.000 2.429 151 D HA -0.220 4.421 4.640 0.000 0.000 0.162 151 D C 1.180 177.483 176.300 0.006 0.000 1.615 151 D CA 2.666 56.670 54.000 0.008 0.000 1.630 151 D CB -0.723 40.081 40.800 0.006 0.000 1.347 151 D HN 1.454 nan 8.370 nan 0.000 0.454 152 G N -0.810 107.988 108.800 -0.003 0.000 2.789 152 G HA2 0.186 4.146 3.960 0.000 0.000 0.218 152 G HA3 0.186 4.146 3.960 0.000 0.000 0.218 152 G C 0.080 174.986 174.900 0.010 0.000 0.980 152 G CA 0.793 45.896 45.100 0.006 0.000 0.848 152 G HN 1.018 nan 8.290 nan 0.000 0.591 153 V N -2.103 117.789 119.914 -0.036 0.000 3.119 153 V HA 0.905 5.025 4.120 0.000 0.000 0.311 153 V C -0.099 175.840 176.094 -0.259 0.000 1.259 153 V CA -1.574 60.680 62.300 -0.078 0.000 1.067 153 V CB 1.885 33.711 31.823 0.006 0.000 1.123 153 V HN 0.215 nan 8.190 nan 0.000 0.463 154 L N 1.504 122.503 121.223 -0.374 0.000 2.329 154 L HA 0.683 5.023 4.340 0.000 0.000 0.279 154 L C -0.089 176.645 176.870 -0.226 0.000 1.014 154 L CA -0.728 53.876 54.840 -0.393 0.000 0.814 154 L CB 1.709 43.434 42.059 -0.557 0.000 1.257 154 L HN 0.587 nan 8.230 nan 0.000 0.424 155 R N 1.276 121.521 120.500 -0.425 0.000 2.540 155 R HA 0.717 5.057 4.340 0.000 0.000 0.287 155 R C -0.192 175.849 176.300 -0.432 0.000 0.980 155 R CA -0.597 55.215 56.100 -0.481 0.000 0.966 155 R CB 1.934 31.761 30.300 -0.789 0.000 1.106 155 R HN 0.819 nan 8.270 nan 0.000 0.480 156 G N 0.817 109.491 108.800 -0.208 0.000 2.571 156 G HA2 0.585 4.545 3.960 0.000 0.000 0.304 156 G HA3 0.585 4.545 3.960 0.000 0.000 0.304 156 G C -1.246 173.627 174.900 -0.045 0.000 1.314 156 G CA -0.355 44.705 45.100 -0.067 0.000 0.975 156 G HN 0.362 nan 8.290 nan 0.000 0.485 157 Q N -0.528 119.283 119.800 0.017 0.000 2.379 157 Q HA 0.675 5.015 4.340 0.000 0.000 0.278 157 Q C -0.874 175.127 176.000 0.000 0.000 1.068 157 Q CA -0.920 54.896 55.803 0.023 0.000 0.816 157 Q CB 2.738 31.553 28.738 0.128 0.000 1.387 157 Q HN 0.864 nan 8.270 nan 0.000 0.413 158 S N 1.084 116.756 115.700 -0.046 0.000 2.588 158 S HA 0.668 5.138 4.470 0.000 0.000 0.269 158 S C -1.547 172.963 174.600 -0.150 0.000 1.157 158 S CA -0.836 57.318 58.200 -0.076 0.000 0.824 158 S CB 0.964 64.130 63.200 -0.057 0.000 1.126 158 S HN 0.496 nan 8.310 nan 0.000 0.464 159 L N 1.783 122.913 121.223 -0.154 0.000 2.307 159 L HA 0.635 4.975 4.340 0.000 0.000 0.284 159 L C -0.220 176.588 176.870 -0.104 0.000 1.023 159 L CA -0.506 54.240 54.840 -0.156 0.000 0.810 159 L CB 1.530 43.495 42.059 -0.156 0.000 1.231 159 L HN 0.617 nan 8.230 nan 0.000 0.423 160 M N 2.335 121.879 119.600 -0.093 0.000 2.662 160 M HA 0.775 5.256 4.480 0.000 0.000 0.310 160 M C -0.758 175.655 176.300 0.189 0.000 1.204 160 M CA -0.628 54.660 55.300 -0.020 0.000 0.891 160 M CB 2.653 35.085 32.600 -0.280 0.000 1.732 160 M HN 0.656 nan 8.290 nan 0.000 0.467 161 A N 2.334 125.377 122.820 0.372 0.000 2.381 161 A HA 0.717 5.037 4.320 0.000 0.000 0.299 161 A C -1.362 176.498 177.584 0.460 0.000 1.049 161 A CA -0.643 51.621 52.037 0.379 0.000 0.715 161 A CB 1.174 20.312 19.000 0.230 0.000 1.222 161 A HN 0.841 nan 8.150 nan 0.000 0.428 162 L N 2.146 123.480 121.223 0.184 0.000 2.305 162 L HA 0.357 4.697 4.340 0.000 0.000 0.281 162 L C 0.546 177.362 176.870 -0.090 0.000 1.085 162 L CA -0.287 54.431 54.840 -0.202 0.000 0.813 162 L CB 1.345 43.147 42.059 -0.429 0.000 1.157 162 L HN 0.764 nan 8.230 nan 0.000 0.436 163 K N 3.760 124.057 120.400 -0.172 0.000 2.266 163 K HA 0.291 4.611 4.320 0.000 0.000 0.274 163 K C -0.694 175.720 176.600 -0.310 0.000 1.090 163 K CA -0.660 55.384 56.287 -0.404 0.000 0.925 163 K CB 0.578 32.917 32.500 -0.267 0.000 1.225 163 K HN 0.616 nan 8.250 nan 0.000 0.458 164 C N 4.643 123.757 119.300 -0.311 0.000 2.649 164 C HA 0.288 4.748 4.460 0.000 0.000 0.377 164 C C -2.042 172.840 174.990 -0.180 0.000 1.321 164 C CA -1.270 57.609 59.018 -0.231 0.000 2.368 164 C CB -0.074 27.556 27.740 -0.183 0.000 2.597 164 C HN 0.669 nan 8.230 nan 0.000 0.678 165 P HA 0.338 nan 4.420 nan 0.000 0.271 165 P C 0.700 177.948 177.300 -0.087 0.000 1.216 165 P CA 1.492 64.534 63.100 -0.096 0.000 0.771 165 P CB 0.336 31.990 31.700 -0.077 0.000 0.864 166 G N 1.917 110.674 108.800 -0.071 0.000 2.339 166 G HA2 -0.042 3.918 3.960 0.000 0.000 0.209 166 G HA3 -0.042 3.918 3.960 0.000 0.000 0.209 166 G C 0.742 175.603 174.900 -0.065 0.000 1.015 166 G CA 0.284 45.349 45.100 -0.059 0.000 0.635 166 G HN 1.073 nan 8.290 nan 0.000 0.499 167 G N -0.503 108.232 108.800 -0.109 0.000 2.192 167 G HA2 -0.129 3.832 3.960 0.000 0.000 0.193 167 G HA3 -0.129 3.832 3.960 0.000 0.000 0.193 167 G C 0.297 175.079 174.900 -0.196 0.000 0.999 167 G CA 0.851 45.874 45.100 -0.129 0.000 0.659 167 G HN 0.869 nan 8.290 nan 0.000 0.503 168 R N -0.219 120.173 120.500 -0.180 0.000 2.543 168 R HA 0.649 4.989 4.340 0.000 0.000 0.268 168 R C -0.399 175.743 176.300 -0.262 0.000 1.067 168 R CA -0.409 55.617 56.100 -0.125 0.000 1.142 168 R CB 0.457 30.725 30.300 -0.054 0.000 1.110 168 R HN 0.452 nan 8.270 nan 0.000 0.549 169 H N -0.020 119.047 119.070 -0.005 0.000 2.572 169 H HA 0.379 4.935 4.556 0.000 0.000 0.359 169 H C -1.213 174.122 175.328 0.012 0.000 1.134 169 H CA -0.748 55.301 56.048 0.001 0.000 1.187 169 H CB 1.661 31.434 29.762 0.019 0.000 1.597 169 H HN 0.140 nan 8.280 nan 0.000 0.524 170 L N 2.704 124.003 121.223 0.127 0.000 2.325 170 L HA 0.453 4.794 4.340 0.000 0.000 0.281 170 L C -0.174 176.801 176.870 0.176 0.000 1.004 170 L CA -0.318 54.596 54.840 0.124 0.000 0.823 170 L CB 1.167 43.282 42.059 0.094 0.000 1.236 170 L HN 0.868 nan 8.230 nan 0.000 0.415 171 T N 1.416 116.057 114.554 0.144 0.000 2.944 171 T HA 0.814 5.164 4.350 0.000 0.000 0.284 171 T C -0.033 174.690 174.700 0.038 0.000 1.010 171 T CA -0.369 61.797 62.100 0.109 0.000 1.025 171 T CB 1.418 70.318 68.868 0.053 0.000 1.079 171 T HN 0.921 nan 8.240 nan 0.000 0.516 172 C N 0.130 119.394 119.300 -0.059 0.000 3.241 172 C HA 0.770 5.230 4.460 0.000 0.000 0.312 172 C C -0.835 174.081 174.990 -0.123 0.000 1.350 172 C CA -1.086 57.787 59.018 -0.241 0.000 1.415 172 C CB 0.336 27.594 27.740 -0.804 0.000 1.770 172 C HN 1.276 nan 8.230 nan 0.000 0.466 173 H N 0.523 119.459 119.070 -0.223 0.000 2.589 173 H HA 0.715 5.272 4.556 0.000 0.000 0.335 173 H C -1.536 173.639 175.328 -0.256 0.000 1.019 173 H CA -0.712 55.205 56.048 -0.218 0.000 1.213 173 H CB 0.923 30.602 29.762 -0.138 0.000 1.472 173 H HN 0.626 nan 8.280 nan 0.000 0.508 174 L N 5.406 126.592 121.223 -0.062 0.000 2.289 174 L HA 0.243 4.583 4.340 0.000 0.000 0.285 174 L C -0.629 176.084 176.870 -0.262 0.000 1.049 174 L CA -0.312 54.449 54.840 -0.132 0.000 0.804 174 L CB 1.034 42.992 42.059 -0.167 0.000 1.195 174 L HN 0.713 nan 8.230 nan 0.000 0.428 175 H N 0.668 119.697 119.070 -0.068 0.000 2.800 175 H HA 0.671 5.227 4.556 0.000 0.000 0.322 175 H C -0.713 174.554 175.328 -0.102 0.000 0.979 175 H CA -0.548 55.450 56.048 -0.084 0.000 1.277 175 H CB 1.290 30.979 29.762 -0.122 0.000 1.484 175 H HN 0.502 nan 8.280 nan 0.000 0.512 176 T N 2.376 116.883 114.554 -0.078 0.000 2.893 176 T HA 0.551 4.901 4.350 0.000 0.000 0.291 176 T C -0.148 174.367 174.700 -0.308 0.000 1.028 176 T CA -0.815 61.137 62.100 -0.248 0.000 0.995 176 T CB 1.803 70.373 68.868 -0.497 0.000 1.051 176 T HN 0.475 nan 8.240 nan 0.000 0.470 177 T N 2.400 116.774 114.554 -0.299 0.000 2.848 177 T HA 0.530 4.881 4.350 0.000 0.000 0.285 177 T C -1.294 173.256 174.700 -0.251 0.000 0.995 177 T CA -0.532 61.422 62.100 -0.244 0.000 0.970 177 T CB 0.528 69.349 68.868 -0.078 0.000 0.976 177 T HN 0.446 nan 8.240 nan 0.000 0.441 178 Y N 2.007 122.365 120.300 0.096 0.000 2.331 178 Y HA 0.566 5.116 4.550 0.000 0.000 0.338 178 Y C 0.879 176.919 175.900 0.233 0.000 0.992 178 Y CA -1.072 57.170 58.100 0.236 0.000 1.121 178 Y CB 1.260 39.849 38.460 0.215 0.000 1.184 178 Y HN 0.281 nan 8.280 nan 0.000 0.469 179 R N 2.035 122.806 120.500 0.452 0.000 2.422 179 R HA 0.326 4.666 4.340 0.000 0.000 0.307 179 R C -0.516 175.954 176.300 0.283 0.000 1.004 179 R CA -0.601 55.696 56.100 0.328 0.000 0.882 179 R CB 1.848 32.272 30.300 0.207 0.000 1.164 179 R HN 0.623 nan 8.270 nan 0.000 0.489 180 S N 1.363 117.155 115.700 0.154 0.000 2.579 180 S HA 0.047 4.517 4.470 0.000 0.000 0.275 180 S C 0.858 175.440 174.600 -0.029 0.000 1.345 180 S CA -0.061 58.062 58.200 -0.129 0.000 1.031 180 S CB 0.623 63.489 63.200 -0.556 0.000 0.892 180 S HN 0.559 nan 8.310 nan 0.000 0.529 181 K N 1.679 122.044 120.400 -0.058 0.000 2.404 181 K HA 0.150 4.470 4.320 0.000 0.000 0.194 181 K C 0.161 176.724 176.600 -0.062 0.000 1.023 181 K CA 0.190 56.452 56.287 -0.041 0.000 1.094 181 K CB 0.225 32.699 32.500 -0.044 0.000 0.841 181 K HN 0.432 nan 8.250 nan 0.000 0.523 182 K N 2.023 122.362 120.400 -0.102 0.000 2.118 182 K HA 0.196 4.516 4.320 0.000 0.000 0.264 182 K C -2.445 174.119 176.600 -0.060 0.000 1.000 182 K CA -1.977 54.258 56.287 -0.087 0.000 0.929 182 K CB 0.720 33.148 32.500 -0.120 0.000 1.021 182 K HN -0.107 nan 8.250 nan 0.000 0.463 183 P HA 0.029 nan 4.420 nan 0.000 0.275 183 P C -0.460 176.832 177.300 -0.014 0.000 1.228 183 P CA -0.049 63.042 63.100 -0.015 0.000 0.786 183 P CB 1.268 32.963 31.700 -0.009 0.000 0.927 184 A N 2.533 125.358 122.820 0.008 0.000 2.209 184 A HA -0.066 4.254 4.320 0.000 0.000 0.212 184 A C 2.182 179.770 177.584 0.007 0.000 1.158 184 A CA 1.009 53.058 52.037 0.020 0.000 0.742 184 A CB -1.147 17.885 19.000 0.053 0.000 0.790 184 A HN 0.538 nan 8.150 nan 0.000 0.472 185 S N -0.386 115.315 115.700 0.002 0.000 2.469 185 S HA -0.014 4.456 4.470 0.000 0.000 0.238 185 S C 1.844 176.440 174.600 -0.008 0.000 0.998 185 S CA 0.992 59.192 58.200 -0.001 0.000 0.957 185 S CB -0.159 63.042 63.200 0.000 0.000 0.764 185 S HN 0.780 nan 8.310 nan 0.000 0.514 186 A N 0.030 122.840 122.820 -0.017 0.000 2.275 186 A HA 0.457 4.777 4.320 0.000 0.000 0.212 186 A C 0.476 178.037 177.584 -0.039 0.000 1.201 186 A CA 0.016 52.038 52.037 -0.025 0.000 0.843 186 A CB 0.109 19.090 19.000 -0.032 0.000 0.873 186 A HN 0.375 nan 8.150 nan 0.000 0.492 187 L N 0.179 121.379 121.223 -0.038 0.000 2.342 187 L HA 0.381 4.721 4.340 0.000 0.000 0.271 187 L C -0.458 176.395 176.870 -0.027 0.000 1.008 187 L CA -0.921 53.887 54.840 -0.054 0.000 0.818 187 L CB 1.994 44.016 42.059 -0.062 0.000 1.296 187 L HN -0.008 nan 8.230 nan 0.000 0.427 188 K N 3.776 124.153 120.400 -0.039 0.000 2.263 188 K HA 0.396 4.716 4.320 0.000 0.000 0.282 188 K C -0.776 175.805 176.600 -0.031 0.000 1.089 188 K CA -0.484 55.783 56.287 -0.032 0.000 0.907 188 K CB 1.003 33.477 32.500 -0.044 0.000 1.148 188 K HN 0.436 nan 8.250 nan 0.000 0.470 189 M N 4.702 124.297 119.600 -0.009 0.000 2.185 189 M HA 0.212 4.692 4.480 0.000 0.000 0.357 189 M C -1.905 174.371 176.300 -0.039 0.000 1.260 189 M CA -2.355 52.937 55.300 -0.012 0.000 1.124 189 M CB 0.055 32.651 32.600 -0.006 0.000 1.600 189 M HN 0.271 nan 8.290 nan 0.000 0.467 190 P HA 0.252 nan 4.420 nan 0.000 0.278 190 P C 0.103 177.440 177.300 0.062 0.000 1.238 190 P CA -0.208 62.853 63.100 -0.065 0.000 0.794 190 P CB 0.706 32.300 31.700 -0.176 0.000 0.955 191 G N 1.782 110.669 108.800 0.145 0.000 2.588 191 G HA2 0.219 4.179 3.960 0.000 0.000 0.278 191 G HA3 0.219 4.179 3.960 0.000 0.000 0.278 191 G C -0.788 174.319 174.900 0.345 0.000 1.307 191 G CA -0.771 44.463 45.100 0.223 0.000 1.016 191 G HN 0.468 nan 8.290 nan 0.000 0.503 192 F N 2.414 122.450 119.950 0.144 0.000 2.623 192 F HA 0.227 4.754 4.527 0.000 0.000 0.383 192 F C 1.119 176.966 175.800 0.078 0.000 1.077 192 F CA 0.808 58.833 58.000 0.042 0.000 1.268 192 F CB 0.267 39.224 39.000 -0.072 0.000 1.053 192 F HN 0.683 nan 8.300 nan 0.000 0.571 193 H N 3.579 122.384 119.070 -0.442 0.000 2.905 193 H HA 0.402 4.958 4.556 0.000 0.000 0.280 193 H C -1.921 172.897 175.328 -0.851 0.000 1.445 193 H CA -1.243 54.563 56.048 -0.403 0.000 1.165 193 H CB 0.660 30.322 29.762 -0.167 0.000 1.857 193 H HN 0.445 nan 8.280 nan 0.000 0.567 194 F N 0.088 120.040 119.950 0.004 0.000 2.508 194 F HA 0.395 4.923 4.527 0.000 0.000 0.325 194 F C 0.308 176.069 175.800 -0.065 0.000 1.090 194 F CA -0.702 57.247 58.000 -0.085 0.000 0.945 194 F CB 2.386 41.385 39.000 -0.001 0.000 1.156 194 F HN 0.571 nan 8.300 nan 0.000 0.463 195 E N 2.354 122.527 120.200 -0.045 0.000 2.235 195 E HA 0.218 4.568 4.350 0.000 0.000 0.252 195 E C -1.559 174.686 176.600 -0.592 0.000 0.886 195 E CA -0.792 55.460 56.400 -0.246 0.000 0.767 195 E CB 0.795 30.350 29.700 -0.241 0.000 1.205 195 E HN 0.494 nan 8.360 nan 0.000 0.421 196 D N 3.122 123.241 120.400 -0.469 0.000 2.302 196 D HA 0.254 4.894 4.640 0.000 0.000 0.248 196 D C -0.693 175.213 176.300 -0.658 0.000 1.094 196 D CA 0.191 53.905 54.000 -0.476 0.000 0.897 196 D CB 0.847 41.533 40.800 -0.190 0.000 1.200 196 D HN 0.471 nan 8.370 nan 0.000 0.429 197 H N -0.543 118.483 119.070 -0.073 0.000 2.961 197 H HA 0.576 5.132 4.556 0.000 0.000 0.371 197 H C -0.661 174.637 175.328 -0.051 0.000 1.190 197 H CA -0.981 55.012 56.048 -0.093 0.000 1.138 197 H CB 1.570 31.247 29.762 -0.140 0.000 1.816 197 H HN 0.150 nan 8.280 nan 0.000 0.551 198 R N 1.925 122.482 120.500 0.093 0.000 2.502 198 R HA 0.509 4.849 4.340 0.000 0.000 0.298 198 R C -1.526 174.813 176.300 0.066 0.000 1.018 198 R CA -0.523 55.637 56.100 0.100 0.000 0.899 198 R CB 0.959 31.336 30.300 0.130 0.000 1.181 198 R HN 0.730 nan 8.270 nan 0.000 0.444 199 I N 3.470 124.091 120.570 0.086 0.000 2.354 199 I HA 0.321 4.491 4.170 0.000 0.000 0.292 199 I C -0.263 175.989 176.117 0.225 0.000 0.989 199 I CA -0.470 60.888 61.300 0.097 0.000 1.188 199 I CB 1.911 39.922 38.000 0.019 0.000 1.342 199 I HN 0.477 nan 8.210 nan 0.000 0.457 200 E N 6.315 126.668 120.200 0.255 0.000 2.234 200 E HA 0.421 4.772 4.350 0.000 0.000 0.266 200 E C -1.028 175.708 176.600 0.227 0.000 0.877 200 E CA -0.853 55.703 56.400 0.260 0.000 0.758 200 E CB 2.722 32.580 29.700 0.262 0.000 1.170 200 E HN 0.356 nan 8.360 nan 0.000 0.415 201 I N 4.328 125.010 120.570 0.187 0.000 2.347 201 I HA 0.019 4.190 4.170 0.000 0.000 0.294 201 I C 1.156 177.335 176.117 0.104 0.000 1.090 201 I CA 0.125 61.506 61.300 0.135 0.000 1.314 201 I CB 0.349 38.397 38.000 0.081 0.000 1.423 201 I HN 0.663 nan 8.210 nan 0.000 0.503 202 M N 4.469 124.125 119.600 0.094 0.000 2.288 202 M HA 0.087 4.567 4.480 0.000 0.000 0.266 202 M C 0.316 176.630 176.300 0.022 0.000 1.072 202 M CA 1.075 56.408 55.300 0.055 0.000 1.132 202 M CB -0.349 32.280 32.600 0.047 0.000 1.386 202 M HN 0.454 nan 8.290 nan 0.000 0.432 203 E N -0.030 120.179 120.200 0.014 0.000 2.321 203 E HA 0.200 4.550 4.350 0.000 0.000 0.281 203 E C -1.082 175.491 176.600 -0.046 0.000 0.910 203 E CA -0.265 56.122 56.400 -0.022 0.000 0.770 203 E CB 2.247 31.923 29.700 -0.041 0.000 1.225 203 E HN 0.074 nan 8.360 nan 0.000 0.417 204 E N 3.641 123.802 120.200 -0.066 0.000 1.986 204 E HA 0.243 4.593 4.350 0.000 0.000 0.264 204 E C -0.489 175.990 176.600 -0.201 0.000 1.023 204 E CA -0.360 55.949 56.400 -0.152 0.000 0.834 204 E CB 0.633 30.282 29.700 -0.084 0.000 1.111 204 E HN 0.200 nan 8.360 nan 0.000 0.417 209 K N -1.176 119.039 120.400 -0.309 0.000 2.598 209 K HA 0.313 4.633 4.320 0.000 0.000 0.214 209 K C -0.219 176.210 176.600 -0.285 0.000 1.575 209 K CA 0.350 56.532 56.287 -0.175 0.000 1.042 209 K CB 0.906 33.327 32.500 -0.133 0.000 1.338 209 K HN 0.441 nan 8.250 nan 0.000 0.590 210 C N 1.981 120.853 119.300 -0.713 0.000 2.716 210 C HA 0.714 5.174 4.460 0.000 0.000 0.366 210 C C -1.941 172.583 174.990 -0.776 0.000 1.073 210 C CA -0.444 58.275 59.018 -0.497 0.000 1.260 210 C CB -0.286 27.291 27.740 -0.271 0.000 1.755 210 C HN 0.359 nan 8.230 nan 0.000 0.475 211 Y N 3.207 123.304 120.300 -0.338 0.000 2.512 211 Y HA 0.634 5.184 4.550 0.000 0.000 0.348 211 Y C -0.132 175.628 175.900 -0.233 0.000 0.990 211 Y CA -0.847 57.015 58.100 -0.397 0.000 1.033 211 Y CB 1.341 39.270 38.460 -0.886 0.000 1.259 211 Y HN 0.625 nan 8.280 nan 0.000 0.461 212 K N 2.468 122.866 120.400 -0.004 0.000 2.323 212 K HA 0.481 4.801 4.320 0.000 0.000 0.259 212 K C -1.441 175.209 176.600 0.083 0.000 0.947 212 K CA -0.598 55.706 56.287 0.028 0.000 0.819 212 K CB 1.550 34.054 32.500 0.006 0.000 1.109 212 K HN 0.896 nan 8.250 nan 0.000 0.429 213 Q N 3.786 123.663 119.800 0.128 0.000 2.323 213 Q HA 0.224 4.565 4.340 0.000 0.000 0.271 213 Q C -2.023 174.102 176.000 0.208 0.000 1.048 213 Q CA -0.912 55.000 55.803 0.183 0.000 0.792 213 Q CB 1.502 30.376 28.738 0.226 0.000 1.280 213 Q HN 0.685 nan 8.270 nan 0.000 0.441 214 Y N 2.038 122.387 120.300 0.083 0.000 2.409 214 Y HA 0.554 5.104 4.550 0.000 0.000 0.339 214 Y C -1.264 174.674 175.900 0.063 0.000 1.033 214 Y CA -0.505 57.633 58.100 0.063 0.000 1.094 214 Y CB 1.775 40.265 38.460 0.051 0.000 1.210 214 Y HN 0.720 nan 8.280 nan 0.000 0.456 215 E N 3.712 123.460 120.200 -0.753 0.000 2.331 215 E HA 0.753 5.104 4.350 0.000 0.000 0.275 215 E C -1.960 174.131 176.600 -0.848 0.000 0.895 215 E CA -1.082 54.943 56.400 -0.625 0.000 0.753 215 E CB 1.754 31.289 29.700 -0.274 0.000 1.216 215 E HN 0.857 nan 8.360 nan 0.000 0.434 216 A N 2.129 124.654 122.820 -0.492 0.000 2.365 216 A HA 0.904 5.224 4.320 0.000 0.000 0.318 216 A C -1.272 176.238 177.584 -0.122 0.000 1.091 216 A CA -0.129 51.767 52.037 -0.237 0.000 0.763 216 A CB 1.693 20.668 19.000 -0.041 0.000 1.248 216 A HN 0.590 nan 8.150 nan 0.000 0.442 217 A N 1.161 123.911 122.820 -0.117 0.000 2.486 217 A HA 0.748 5.068 4.320 0.000 0.000 0.300 217 A C -1.350 176.118 177.584 -0.192 0.000 1.048 217 A CA -0.468 51.472 52.037 -0.161 0.000 0.696 217 A CB 1.595 20.495 19.000 -0.167 0.000 1.278 217 A HN 1.400 nan 8.150 nan 0.000 0.405 218 V N 0.916 120.685 119.914 -0.241 0.000 2.638 218 V HA 0.726 4.846 4.120 0.000 0.000 0.306 218 V C 0.511 176.425 176.094 -0.299 0.000 1.052 218 V CA -0.150 62.008 62.300 -0.236 0.000 0.885 218 V CB 2.100 33.844 31.823 -0.131 0.000 0.999 218 V HN 1.349 nan 8.190 nan 0.000 0.424 219 G N 4.152 112.693 108.800 -0.431 0.000 2.368 219 G HA2 0.791 4.751 3.960 0.000 0.000 0.320 219 G HA3 0.791 4.751 3.960 0.000 0.000 0.320 219 G C -0.570 174.270 174.900 -0.100 0.000 1.158 219 G CA -0.574 44.323 45.100 -0.338 0.000 0.912 219 G HN 0.895 nan 8.290 nan 0.000 0.456 220 R N 0.904 121.416 120.500 0.020 0.000 2.747 220 R HA 0.537 4.877 4.340 0.000 0.000 0.272 220 R C -1.386 174.985 176.300 0.119 0.000 1.032 220 R CA -1.096 55.004 56.100 0.001 0.000 0.896 220 R CB 1.078 31.417 30.300 0.065 0.000 1.253 220 R HN 0.439 nan 8.270 nan 0.000 0.461 221 Y N -0.671 119.801 120.300 0.286 0.000 2.518 221 Y HA 0.412 4.962 4.550 0.000 0.000 0.332 221 Y C 0.404 176.490 175.900 0.310 0.000 1.276 221 Y CA -1.105 57.223 58.100 0.381 0.000 1.418 221 Y CB 1.254 39.863 38.460 0.248 0.000 1.527 221 Y HN 0.517 nan 8.280 nan 0.000 0.549 222 C N 3.464 123.051 119.300 0.478 0.000 2.210 222 C HA 0.053 4.513 4.460 0.000 0.000 0.377 222 C C 1.401 176.468 174.990 0.129 0.000 1.037 222 C CA -0.604 58.503 59.018 0.149 0.000 1.405 222 C CB -2.328 25.445 27.740 0.054 0.000 1.802 222 C HN 0.929 nan 8.230 nan 0.000 0.495 223 D N 3.348 123.815 120.400 0.111 0.000 2.183 223 D HA -0.108 4.532 4.640 0.000 0.000 0.203 223 D C 1.796 178.120 176.300 0.039 0.000 0.969 223 D CA 1.230 55.281 54.000 0.084 0.000 0.842 223 D CB -0.020 40.829 40.800 0.081 0.000 0.957 223 D HN 0.612 nan 8.370 nan 0.000 0.484 224 A N 0.794 123.621 122.820 0.011 0.000 2.014 224 A HA 0.348 4.668 4.320 0.000 0.000 0.218 224 A C 1.658 179.238 177.584 -0.006 0.000 1.163 224 A CA 1.048 53.081 52.037 -0.005 0.000 0.652 224 A CB -0.088 18.895 19.000 -0.029 0.000 0.808 224 A HN 0.395 nan 8.150 nan 0.000 0.449 225 A N 0.814 123.631 122.820 -0.005 0.000 2.709 225 A HA 0.618 4.938 4.320 0.000 0.000 0.332 225 A C -2.815 174.779 177.584 0.016 0.000 1.241 225 A CA -1.374 50.662 52.037 -0.001 0.000 0.782 225 A CB 0.132 19.122 19.000 -0.016 0.000 1.109 225 A HN 0.178 nan 8.150 nan 0.000 0.472 226 P HA 0.195 nan 4.420 nan 0.000 0.272 226 P C 0.416 177.730 177.300 0.022 0.000 1.230 226 P CA -0.021 63.095 63.100 0.027 0.000 0.788 226 P CB 0.818 32.529 31.700 0.018 0.000 0.949 227 S N 0.719 116.434 115.700 0.025 0.000 2.564 227 S HA 0.096 4.566 4.470 0.000 0.000 0.278 227 S C 0.855 175.444 174.600 -0.017 0.000 1.333 227 S CA -0.333 57.876 58.200 0.016 0.000 1.048 227 S CB -0.023 63.189 63.200 0.020 0.000 0.900 227 S HN 0.255 nan 8.310 nan 0.000 0.505 228 K N 3.536 123.921 120.400 -0.025 0.000 2.374 228 K HA 0.259 4.579 4.320 0.000 0.000 0.196 228 K C 0.342 176.892 176.600 -0.083 0.000 1.023 228 K CA 0.189 56.451 56.287 -0.041 0.000 1.103 228 K CB 0.120 32.605 32.500 -0.024 0.000 0.848 228 K HN 0.570 nan 8.250 nan 0.000 0.528 229 L N -0.560 120.575 121.223 -0.147 0.000 3.069 229 L HA 0.218 4.559 4.340 0.000 0.000 0.271 229 L C 0.793 177.384 176.870 -0.466 0.000 1.201 229 L CA -0.044 54.627 54.840 -0.283 0.000 1.015 229 L CB 0.987 42.849 42.059 -0.328 0.000 1.371 229 L HN 0.309 nan 8.230 nan 0.000 0.574 230 G N -0.686 107.935 108.800 -0.299 0.000 2.176 230 G HA2 -0.230 3.730 3.960 0.000 0.000 0.253 230 G HA3 -0.230 3.730 3.960 0.000 0.000 0.253 230 G C 0.231 175.006 174.900 -0.208 0.000 0.979 230 G CA -0.215 44.738 45.100 -0.246 0.000 0.641 230 G HN 0.357 nan 8.290 nan 0.000 0.530 231 H N 0.923 119.958 119.070 -0.057 0.000 2.547 231 H HA 0.383 4.939 4.556 0.000 0.000 0.362 231 H C 1.132 176.387 175.328 -0.121 0.000 1.181 231 H CA -0.426 55.571 56.048 -0.084 0.000 1.376 231 H CB 0.487 30.207 29.762 -0.069 0.000 1.488 231 H HN 0.223 nan 8.280 nan 0.000 0.583 232 N N 0.000 118.654 118.700 -0.077 0.000 1.763 232 N HA 0.000 4.740 4.740 0.000 0.000 0.220 232 N CA 0.000 52.849 53.050 -0.336 0.000 0.885 232 N CB 0.000 37.927 38.487 -0.934 0.000 1.341 232 N HN 0.000 nan 8.380 nan 0.000 0.667